BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES

This table is reprinted from Kagaku Benran, 3rd Edition, Vol. II, pp. 649—661 (1984), with permission of the publisher, Maruzen Company, LTD.
(Copyright 1984 by the Chemical Society of Japan). Translation was carried out by Kozo Kuchitsu.
Internuclear distances and bond angles are represented in units of Å (1 Å = 10–10 m) and degrees, respectively. The same but inequivalent atoms
are discriminated by subscripts a, b, etc. In some molecules ax for axial and eq for equatorial are also used. All measurements were made in the gas
phase. The methods used are abbreviated as follows. UV: ultraviolet (including visible) spectroscopy; IR: infrared spectroscopy; R: Raman
spectroscopy; MW: microwave spectroscopy; ED: electron diffraction; NMR: nuclear magnetic resonance; LMR: laser magnetic resonance; EPR:
electron paramagnetic resonance; MBE: molecular beam electric resonance. If two methods were used jointly for structure determination, they are
listed together, as (ED, MW). If the numerical values listed refer to the equilibrium values, they are specified by re and θe. In other cases the listed values
represent various average values in vibrational states; it is frequently the case that they represent the rs structure derived from several isotopic species
for MW or the rg structure (i.e., the average internuclear distances at thermal equilibrium) for ED. These internuclear distances for the same atom pair
with different definitions may sometimes differ as much as 0.01 Å. Appropriate comments are made on the symmetry and conformation in the
equilibrium structure.
In general, the numerical values listed in the following tables contain uncertainties in the last digits. However, for certain molecules such as diatomic
molecules, with experimental uncertainties of the order of 10–5 Å or smaller, numerical values are listed to four decimal places.

REFERENCES

1. L. E. Sutton, ed., Tables of Interatomic Distances and Configuration in Molecules and Ions, The Chemical Society Special Publication, No.
11, 18, The Chemical Society (London) (1958, 1965).
2. K.-H. Hellwege, ed., Landolt-Börnstein Numerical Data and Functional Relations in Science and Technology, New Series, II/7, J. H.
Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, with assistance of I. Buck and B. Starck, Structure Data of Free
Polyatomic Molecules, Springer-Verlag (1976).
3. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co.,
London (1979).
4. B. Starck, Microwave Catalogue and Supplements.
5. B. Starck, Electron Diffraction Catalogue and Supplements.

STRUCTURES OF ELEMENTS AND INORGANIC COMPOUNDS

Compounds are Arranged in Alphabetical Order by their Chemical Formulas
(Lengths in Å and Angles in Degrees)

Compound Structure Method

AgBr Ag—Br (re) 2.3931 MW

AgCl Ag—Cl (re) 2.2808 MW
AgF Ag—F (re) 1.9832 MW
AgH Ag—H (re) 1.617 UV
AgI Ag—I (re) 2.5446 MW
AgO Ag—O (re) 2.0030 UV
AlBr Al—Br (re) 2.295 UV
AlCl Al—Cl (re) 2.1301 MW
AlF Al—F (re) 1.6544 MW
AlH Al—H (re) 1.6482 UV
AlI Al—I (re) 2.5371 MW
AlO Al—O (re) 1.6176 UV
Al2Br6 Bra Brb Bra Al—Bra 2.22 ED
Al Al Al—Brb 2.38
Bra Brb Bra
∠BrbAlBrb 82
∠BraAlBra 118
(D2h)
Al2Cl6 Al—Cla 2.04 ED
Al—Clb 2.24
∠ClbAlClb 87
∠ClaAlCla 122
(D2h)
AsBr3 As—Br 2.324 ∠BrAsBr 99.6 ED
AsCl3 As—Cl 2.165 ∠ClAsCl 98.6 ED, MW
AsF3 As—F 1.710 ∠FAsF 95.9 ED, MW

9-15
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

AsF5 Fa As—Fa 1.711 As—Fb 1.656

Fb
(D3h)
Fb As
Fb
Fa

AsH3 As—H (re) 1.511 ∠HAsH (θe) 92.1 MW, IR

AsI3 As—I 2.557 ∠IAsI 100.2 ED
AuH Au—H (re) 1.5237 UV
BBr3 B—Br 1.893 (D3h) ED
BCl3 B—Cl 1.742 (D3h) ED
BF B—F (re) 1.2626 UV
BF2H B—H 1.189 B—F 1.311 ∠FBF 118.3 MW
BF2OH B—F 1.32 B—O 1.34 O—H 0.941 MW
∠FBF 118 ∠FBO 123 ∠BOH 114.1
BF3 B—F 1.313 (D3h) ED, IR
BH B—H (re) 1.2325 UV
BH3PH3 B—P 1.937 B—H 1.212 P—H 1.399 MW
∠PBH 103.6 ∠BPH 116.9 ∠HBH 114.6
∠HPH 101.3 staggered form
BI3 B—I 2.118 (D3h) ED
BN B—N (re) 1.281 UV
BO B—O (re) 1.2045 EPR
BO2 B—O 1.265 linear UV
BS B—S 1.6091 UV
B2H6 Ha Hb Ha B—Ha 1.19 IR, ED
B B B—Hb 1.33
B⋅⋅⋅B 1.77
Ha Hb Ha
∠HaBHa 122
∠HbBHb 97
B3H3O3 B—O 1.376 ∠BOB≅∠OBO 120 ED
B3H6N3 B—N 1.435 B—H 1.26 N—H 1.05 ED
∠NBN 118 ∠BNB 121 (C2)
BaH Ba—H (re) 2.2318 UV
BaO Ba—O (re) 1.9397 MW
BaS Ba—S (re) 2.5074 MBE
BeF Be—F (re) 1.3609 UV
BeH Be—H (re) 1.3431 UV
BeO Be—O (re) 1.3308 UV
BiBr Bi—Br (re) 2.6095 MW
BiBr3 Bi—Br 2.63 ∠BrBiBr 90 (C3v) ED
BiCl Bi—Cl (re) 2.4716 MW
BiCl3 Bi—Cl 2.423 ∠ClBiCl 100 (C3v) ED
BiF Bi—F (re) 2.0516 MW
BiH Bi—H (re) 1.805 UV
BiI Bi—I (re) 2.8005 MW
BiO Bi—O (re) 1.934 UV
BrCN C—N (re) 1.157 C—Br (re) 1.790 IR
BrCl Br—Cl (re) 2.1361 MW
BrF Br—F (re) 1.7590 MW
BrF3 Fa Br Fa Br—Fa 1.810 Br—Fb 1.721 MW
∠FaBrFb 86.2 (C2v)
Fb
BrF5 Br—F (average) 1.753 ED, MW
(Br—Feq) – (Br—Fax) = 0.069
∠FaxBrFeq 85.1 (C4v)
BrO Br—O (re) 1.7172 MW
Br2 Br—Br (re) 2.2811 R
CBr4 C—Br 1.935 (Td) ED
CCl C—Cl 1.6512 UV

9-16
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

CClF3 C—Cl 1.752 C—F 1.325 ∠FCF 108.6 ED, MW

CCl3F C—Cl 1.754 C—F 1.362 ∠ClCCl 111 MW
(C3v)
CCl4 C—Cl 1.767 (Td) ED
CF C—F (re) 1.2718 EPR
CF3I C—I 2.138 C—F 1.330 ∠FCF 108.1 ED, MW
CF4 C—F 1.323 (Td) ED
CH C—H (re) 1.1199 UV
CI4 C—I 2.15 (Td) ED
CN C—N (re) 1.1718 MW
CO C—O (re) 1.1283 MW
COBr2 C—O 1.178 C—Br 1.923 ED, MW
∠BrCBr 112.3
COClF C—F 1.334 C—O 1.173 C—Cl 1.725 ED, MW
∠FCCl 108.8 ∠ClCO 127.5
COCl2 C—O 1.179 C—Cl 1.742 ED, MW
∠ClCCl 111.8
COF2 C—F 1.3157 C—O 1.172 ED, MW
∠FCF 107.71
CO2 C—O (re) 1.1600 IR
CP C—P (re) 1.562 UV
CS C—S (re) 1.5349 MW
CS2 C—S (re) 1.5526 IR
C2 C—C (re) 1.2425 UV
C3O2 C—O 1.163 C—C 1.289 ED
linear (large-amplitude bending vibration)
CaH Ca—H (re) 2.002 UV
CaO Ca—O (re) 1.8221 UV
CaS Ca—S (re) 2.3178 UV
CdH Cd—H (re) 1.781 EPR
CdBr2 Cd—Br 2.35 linear ED
CdCl2 Cd—Cl 2.24 linear ED
CdI2 Cd—I 2.56 linear ED
ClCN C—Cl (re) 1.629 C—N (re) 1.160 MW
ClF Cl—F (re) 1.6283 MW
ClF3 Fa Cl Fa Cl—Fa 1.698 Cl—Fb 1.598 MW
∠FaClFb 87.5 (C2v)
Fb
ClO Cl—O (re) 1.5696 MW, UV
ClOH O—Cl 1.690 O—H 0.975 ∠HOCl 102.5 MW, IR
ClO2 Cl—O 1.470 ∠OClO 117.38 MW
ClO3(OH) Oa—Cl 1.407 Ob—Cl 1.639 ED
H ∠OaClOa 114.3 ∠OaClOb 104.1
Ob
Cl
Oa O Oa
a
Cl2 Cl—Cl (re) 1.9878 UV
Cl2O Cl—O 1.6959 ∠ClOCl 110.89 MW
CoH Co—H (re) 1.542 UV
Cr (CO)6 C—O 1.16 Cr—C 1.92 ED
∠CrCO 180
CrO Cr—O (re) 1.615 UV
CsBr Cs—Br (re) 3.0723 MW
CsCl Cs—Cl (re) 2.9063 MW
CsF Cs—F (re) 2.3454 MW
CsH Cs—H (re) 2.4938 UV
CsI Cs—I (re) 3.3152 MW

9-17
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

CsOH Cs—O (re) 2.395 O—H (re) 0.97 MW

CuBr Cu—Br (re) 2.1734 MW
CuCl Cu—Cl (re) 2.0512 MW
CuF Cu—F (re) 1.7449 MW
CuH Cu—H (re) 1.4626 UV
CuI Cu—I (re) 2.3383 MW
FCN C—F 1.262 C—N 1.159 MW
FOH O—H 0.96 O—F 1.442 ∠HOF 97.2 MW
F2 F—F (re) 1.4119 R
Fe(CO)5 Fe—C (average) 1.821 ED
(Fe—C)eq – (Fe—C)ax 0.020
C—O (average) 1.153 (D3h)
GaBr Ga—Br (re) 2.3525 MW
GaCl Ga—Cl (re) 2.2017 MW
GaF Ga—F (re) 1.7744 MW
GaF3 Ga—F 1.88 (D3h) ED
GaI Ga—I (re) 2.5747 MW
GaI3 Ga—I 2.458 (D3h) ED
GdI3 Gd—I 2.841 ∠IGdI 108 (C3v) ED
GeBrH3 Ge—H 1.526 Ge—Br 2.299 MW, IR
∠HGeH 106.2
GeBr4 Ge—Br 2.272 (Td) ED
GeClH3 Ge—H 1.537 Ge—Cl 2.150 IR, MW
∠HGeH 111.0
GeCl2 Ge—Cl 2.183 ∠ClGeCl 100.3 ED
GeCl4 Ge—Cl 2.113 (Td) ED
GeFH3 Ge—H 1.522 Ge—F 1.732 MW, IR
∠HGeH 113.0
GeF2 Ge—F (re) 1.7321 ∠FGeF (θe) 97.17 MW
GeH Ge—H (re) 1.5880 UV
GeH4 Ge—H 1.5251 (Td) IR, R
GeO Ge—O (re) 1.6246 MW
GeS Ge—S (re) 2.0121 MW
GeSe Ge—Se (re) 2.1346 MW
GeTe Ge—Te (re) 2.3402 MW
Ge2H6 Ge—H 1.541 Ge—Ge 2.403 ED
∠HGeH 106.4 ∠GeGeH 112.5
HBr H—Br (re) 1.4145 MW
HCN C—H (re) 1.0655 C—N (re) 1.1532 MW, IR
linear
HCNO H—C 1.027 C—N 1.161 N—O 1.207 MW
linear
HCl H-Cl (re) 1.2746 MW
HF H—F (re) 0.9169 MW
HI H—I (re) 1.6090 MW
HNCO N—H 0.986 N—C 1.209 C—O 1.166 MW
∠HNC 128.0
HNCS N—H 0.989 N—C 1.216 C—S 1.561 MW
∠HNC 135.0 ∠NCS 180
HNO N—H 1.063 N—O 1.212 ∠HNO 108.6 UV
HNO2 s-trans conformer s-cis conformer MW
Ob—H 0.958 0.98
N—Ob 1.432 1.39
N—Oa 1.170 1.19
∠OaNOb 110.7 114
∠NObH 102.1 104
HNO3 Oc—H 0.96 N—Oc 1.41 MW
N—Oa 1.20 N—Ob 1.21
∠HOcN 102.2 ∠OcNOa 113.9
∠OcNOb 115.9 planar

9-18
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

HNSO N—H 1.029 N—S 1.512 S—O 1.451 MW

∠HNS 115.8 ∠NSO 120.4
planar
H2 H—H (re) 0.7414 UV
H2O O—H (re) 0.9575 ∠HOH (θe) 104.51 MW, IR
H2O2 O—O 1.475 ∠OOH 94.8 IR
dihedral angle of internal rotation 119.8 (C2)
H2S H—S (re) 1.3356 ∠HSH (θe) 92.12 MW, IR
H2SO4 Hb O—H 0.97 S—Oa 1.574 MW
Ob S—Oc 1.422 ∠HaOaS 108.5
∠OaSOb 101.3 ∠OcSOd 123.3
Oa Ha
∠OaSOc 108.6 ∠OaSOd 106.4
S dihedral angle between the HaOaS and OaSOc planes 20.8
Od Oc dihedral angle between the HaOaS and OaSOb planes 90.9
dihedral angle between the HaSOb and OcSOd planes 88.4 (C2)
H2S2 S—S 2.055 S—H 1.327 ∠SSH 91.3 ED, MW
dihedral angle of internal rotation 90.6 (C2)
HfCl4 Hf—Cl 2.33 (Td) ED
HgCl2 Hg—Cl 2.252 linear ED
HgH Hg—H (re) 1.7404 UV
HgI2 Hg—I 2.553 linear ED
IBr I—Br (re) 2.4691 MW
ICN C—I 1.995 C—N 1.159 MW
ICl I—Cl (re) 2.3210 MW
IF5 I—F (average) 1.860 (I—F)eq – (I—F)ax 0.03 ED, MW
∠FaxIFeq 82.1 (C4v)
IO I—O (re) 1.8676 MW
I2 I—I (re) 2.6663 R
InBr In—Br (re) 2.5432 MW
InCl In—Cl (re) 2.4012 MW
InF In—F (re) 1.9854 MW
InH In—H (re) 1.8376 UV
InI In—I (re) 2.7537 MW
IrF6 Ir—F 1.830 (Oh) ED
KBr K—Br (re) 2.8208 MW
KCl K—Cl (re) 2.6667 MW
KF K—F (re) 2.1716 MW
KH K—H (re) 2.244 UV
KI K—I (re) 3.0478 MW
KOH O—H 0.91 K—O 2.212 linear MW
K2 K—K (re) 3.9051 UV
KrF2 Kr—F 1.89 linear ED
LiBr Li—Br (re) 2.1704 MW
LiCl Li—Cl (re) 2.0207 MW
LiF Li—F (re) 1.5639 MW
LiH Li—H (re) 1.5949 MW
LiI Li—I (re) 2.3919 MW
Li2 Li—Li (re) 2.6729 UV
Li2Cl2 Li Li—Cl 2.23 ED
Cl—Cl 3.61
Cl Cl
∠ClLiCl 108
Li
LuCl3 Lu—Cl 2.417 ∠ClLuCl 112 (C3v) ED
MgF Mg—F (re) 1.7500 UV
MgH Mg—H (re) 1.7297 UV
MgO Mg—O (re) 1.749 UV
MnH Mn—H (re) 1.7308 UV
Mo(CO)6 Mo—C 2.063 C—O 1.145 (Oh) ED
MoCl4O Mo—Cl 2.279 Mo—O 1.658 ED
∠ClMoCl 87.2 (C4v)

9-19
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

MoF6 Mo—F 1.820 (Oh) ED

NClH2 N—H 1.017 N—Cl 1.748 MW, IR
∠HNCl 103.7 ∠HNH 107
NCl3 N—Cl 1.759 ∠ClNCl 107.1 ED
NF2 N—F 1.3528 ∠FNF 103.18 MW
NH2 N—H 1.024 ∠HNH 103.3 UV
NH2CN N—H 1.00 Na—C 1.35 MW
H C—Nb 1.160 ∠HNH 114
Na C Nb angle between the NH2 plane and the N—C bond 142
H

NH2NO2 N—N 1.427 N—H 1.005 MW

∠HNH 115.2 ∠ONO 130.1
dihedral angle between the NH2 and NNO2 planes 128.2
NH3 N—H (re) 1.012 ∠HNH (θe) 106.7 IR
NH4Cl N—H 1.22 N—Cl 2.54 (C3v) ED
NF2CN F2Nb—C≡Na C—Na 1.158 C—Nb 1.386 MW
Nb—F 1.399 ∠NaCNb 174
∠CNbF 105.4 ∠FNbF 102.8
NH N—H (re) 1.0362 LMR
NH2OH N—H 1.02 N—O 1.453 O—H 0.962 MW
∠HNH 107 ∠HNO 103.3 ∠NOH 101.4
The bisector of H—N—H angle is trans to the O—H bond
NO N—O (re) 1.1506 IR
NOCl N—Cl 1.975 N—O 1.14 ∠ONCl 113 MW
NOF O—N 1.136 N—F 1.512 ∠FNO 110.1 MW
NO2 N—O 1.193 ∠ONO 134.1 MW
NO2Cl N—Cl 1.840 N—O 1.202 MW
∠ONO 130.6 (C2v)
NO2F N—O 1.1798 N—F 1.467 MW
∠ONO 136 (C2v)
NS N—S (re) 1.4940 IR
N2 N—N (re) 1.0977 UV
N2H4 N—H 1.021 N—N 1.449 ED, MW
∠HNH 106.6 (assumed) ∠NNHa 112
∠NNHb 106 dihedral angle of internal rotation 91
Ha: the H atom closer to the C2 axis, Hb: the H atom farther from the C2 axis
N2O N—N (re) 1.1284 N—O (re) 1.1841 MW, IR
N2O3 Oa Ob Na—Nb 1.864 Na—Oa 1.142 MW
Nb—Ob 1.202 Nb—Oc 1.217
Na Nb
∠OaNaNb 105.05
Oc ∠NaNbOb 112.72
∠NaNbOc 117.47
N2O4 O O N—N 1.782 N—O 1.190 ED
N N ∠ONO 135.4 (D2h)
O O

NaBr Na—Br (re) 2.5020 MW

NaCl Na—Cl (re) 2.3609 MW
NaF Na—F (re) 1.9260 MW
NaH Na—H (re) 1.8873 UV
NaI Na—I (re) 2.7115 MW
Na2 Na—Na (re) 3.0789 UV
NbCl5 Nb—Cleq 2.241 Nb—Clax 2.338 (D3h) ED
NbO Nb—O (re) 1.691 UV
Ni(CO)4 Ni—C 1.838 C—O 1.141 (Td) ED
NiH Ni—H (re) 1.476 UV
NpF6 Np—F 1.981 (Oh) ED
OCS C—O (re) 1.1578 C—S (re) 1.5601 MW

9-20
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

OCSe C—O 1.159 C—Se 1.709 MW

OF O—F (re) 1.3579 LMR
OF2 O—F (re) 1.4053 ∠FOF (θe) 103.07 (C2v) MW
O(SiH3)2 Si—H 1.486 Si—O 1.634 ED
∠SiOSi 144.1
O2 O—O (re) 1.2074 MW
O2F2 O—O 1.217 F—O 1.575 MW
∠OOF 109.5 dihedral angle of internal rotation 87.5 (C2)
O3 O—O (re) 1.2716 ∠OOO (θe) 117.47 (C2v) MW
OsF6 Os—F 1.831 (Oh) ED
OsO4 Os—O 1.712 (Td) ED
PBr3 P—Br 2.220 ∠BrPBr 101.0 ED
PCl3 P—Cl 2.039 ∠ClPCl 100.27 ED
PCl5 Cla P—Cla 2.124 P—Clb 2.020 ED
Clb
(D3h)
Clb P
Cla Clb

PF P—F (re) 1.5896 UV

PF3 P—F 1.570 ∠FPF 97.8 ED, MW
PF5 P—Fax 1.577 P—Feq 1.534 (D3h) ED
PH P—H (re) 1.4223 LMR
PH2 P—H 1.418 ∠HPH 91.70 UV
PH3 P—H 1.4200 ∠HPH 93.345 MW
PN N—P (re) 1.4909 MW
PO O—P (re) 1.4759 UV
POCl3 P—O 1.449 P—Cl 1.993 ED
∠ClPCl 103.3
POF3 P—O 1.436 P—F 1.524 ∠FPF 101.3 ED, MW
P2 P—P (re) 1.8931 UV
P2F4 P—F 1.587 P—P 2.281 ED
∠PPF 95.4 ∠FPF 99.1
The two PF2 planes are trans to each other (the gauche conformer is less than 10%)
P4 P—P 2.21 (Td) ED
P4O6 P—O 1.638 ∠POP 126.4 (Td) ED
PbH Pb—H (re) 1.839 UV
PbO Pb—O (re) 1.9218 MW
PbS Pb—S (re) 2.2869 MW
PbSe Pb—Se (re) 2.4022 MW
PbTe Pb—Te (re) 2.5950 MW
PrI3 Pr—I 2.904 ∠IPrI 113 (C3v) ED
PtO Pt—O (re) 1.7273 UV
PuF6 Pu—F 1.971 (Oh) ED
RbBr Rb—Br (re) 2.9447 MW
RbCl Rb—Cl (re) 2.7869 MW
RbF Rb—F (re) 2.2703 MW
RbH Rb—H (re) 2.367 UV
RbI Rb—I (re) 3.1768 MW
RbOH Rb—O 2.301 O—H 0.957 linear MW
ReClO3 Re—O 1.702 Re—Cl 2.229 MW
∠ClReO 109.4 (C3v)
ReF6 Re—F 1.832 (Oh) ED
RuO4 Ru—O 1.706 (Td) ED
SCSe C—Se 1.693 C—S 1.553 MW
SCTe C—S 1.557 C—Te 1.904 MW
SCl2 S—Cl 2.006 ∠ClSCl 103.0 (C2v) ED
SF S—F (re) 1.6006 MW
SF2 S—F 1.5921 ∠FSF 98.20 MW
SF6 S—F 1.561 (Oh) ED

9-21
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

SO S—O (re) 1.4811 MW

SOCl2 S—O 1.44 S—Cl 2.072 MW
∠ClSCl 97.2 ∠OSCl 108.0
SOF2 S—O 1.420 S—F 1.583 ED
∠OSF 106.2 ∠FSF 92.2
SOF4 Fb Fb S—O 1.403 S—Fa 1.575 ED
Fa S Fa S—Fb 1.552 ∠OSFa 90.7
∠OSFb 124.9 ∠FaSFb 89.6
O
∠FbSFb 110.2 (C2v)
SO2 S—O (re) 1.4308 ∠OSO (θe) 119.329 MW
SO2Cl2 S—O 1.404 S—Cl 2.011 ∠OSO 123.5 ED
∠ClSCl 100.0 (C2v)
SO2F2 S—O 1.397 S—F 1.530 ∠OSO 123 ED
∠FSF 97 (C2v)
SO3 S—O 1.4198 (D3h) IR
S(SiH3)2 Si—H 1.494 Si—S 2.136 ∠SiSSi 97.4 ED
S2 S—S (re) 1.8892 R
S2Br2 S—Br 2.24 S—S 1.98 ED
∠SSBr 105 dihedral angle of internal rotation 83.5
S2Cl2 S—Cl 2.057 S—S 1.931 ED
∠SSCl 108.2 dihedral angle of internal rotation 84.1 (C2)
S2O2 S—O 1.458 S—S 2.025 ∠OSS 112.8 MW
planar cis form
S8 S S S S—S 2.07 ED
S S ∠SSS 105
(D4d)
S
S S
SbCl3 Sb—Cl 2.333 ∠ClSbCl 97.2 ED
SbH3 Sb—H 1.704 ∠HSbH 91.6 MW
SeF Se—F 1.742 MW
SeF6 Se—F 1.69 (Oh) ED
SeO Se—O (re) 1.6393 MW
SeOF2 Se—O 1.576 Se—F 1.730 MW
∠OSeF 104.82 ∠FSeF 92.22
SeO2 Se—O (re) 1.6076 ∠OSeO (θe) 113.83 MW
SeO3 Se—O 1.69 (D3h) ED
Se2 Se—Se (re) 2.1660 UV
Se6 Se—Se 2.34 ∠SeSeSe 102 ED
six-membered ring with chair conformation
SiBrF3 Si—F 1.560 Si—Br 2.153 MW
∠FSiBr 108.5 (C3v)
SiBrH3 Si—H 1.485 Si—Br 2.210 MW
∠HSiBr 107.8 (C3v)
SiClH3 Si—H 1.482 Si—Cl 2.048 MW
∠HSiCl 107.9 (C3v)
SiCl4 Si—Cl 2.019 (T4) ED
SiF Si—F 1.6008 UV
SiFH3 Si—H 1.484 Si—F 1.593 MW, IR
∠HSiH 110.63 (C3v)
SiF2 Si—F (re) 1.590 ∠FSiF (θe) 100.8 MW
SiF3H Si—H (re) 1.4468 Si—F (re) 1.5624 MW
∠HSiF (θe) 110.64
SiF4 Si—F 1.553 (Td) ED
SiH Si—H (re) 1.5201 UV
SiH3I Si—H 1.485 Si—I 2.437 MW
∠HSH 107.8
SiH4 Si—H 1.4798 (Td) IR
SiN N—Si (re) 1.572 UV
SiO Si—O (re) 1.5097 MW

9-22
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

SiS Si—S (re) 1.9293 MW

SiSe Se—Si (re) 2.0583 MW
Si2 Si—Si (re) 2.246 UV
Si2Cl6 Si—Si 2.32 Si—Cl 2.009 ED
∠ClSiCl 109.7
Si2F6 Si—Si 2.317 Si—F 1.564 ED
∠FSiF 108.6
Si2H6 Si—H 1.492 Si—Si 2.331 ED
∠SiSiH 110.3 ∠HSiH 108.6
staggered form (assumed)
SnCl4 Sn—Cl 2.280 (Td) ED
SnH Sn—H (re) 1.7815 UV
SnH4 Sn—H 1.711 (Td) R, IR
SnO Sn—O 1.8325 MW
SnS S—Sn (re) 2.2090 MW
SnSe Se—Sn (re) 2.3256 MW
SnTe Sn—Te (re) 2.5228 MW
SrH Sr—H (re) 2.1455 UV
SrO Sr—O (re) 1.9198 MW
SrS S—Sr (re) 2.4405 UV
TaCl5 Ta—Cleq 2.227 Ta—Clax 2.369 (D3h) ED
TaO Ta—O (re) 1.6875 UV
TeF6 Te—F 1.815 (Oh) ED
Te2 Te—Te (re) 2.5574 UV
ThCl4 Th—Cl 2.58 (Td) ED
ThF4 Th—F 2.14 (Td) ED
TlBr Tl—Br (re) 2.6182 MW
TlCl Tl—Cl (re) 2.4848 MW
TlF Tl—F (re) 2.0844 MW
TlH Tl—H (re) 1.870 UV
TlI Tl—I (re) 2.8137 MW
TiBr4 Ti—Br 2.339 (Td) ED
TiCl4 Ti—Cl 2.170 (Td) ED
TiO Ti—O (re) 1.620 UV
TiS Ti—S (re) 2.0825 UV
UF6 U—F 1.996 (Oh) ED
V(CO)6 V—C 2.015 C—O 1.138 ED
(Oh, involving dynamic Jahn-Teller effect)
VCl3O V—O 1.570 V—Cl 2.142 ED, MW
∠ClVCl 111.3
VCl4 V—Cl 2.138 (Td, involving dynamic Jahn-Teller effect) ED
VF5 V—F (average) 1.71 ED
VO V—O (re) 1.5893 UV
W(CO)6 W—C 2.059 C—O 1.149 (Oh) ED
WClF5 Cl F W—Cl 2.251 MW
b
W—F (average) 1.836
Fb W Fb ∠FaWFb 88.7
Fb F
a

WF4O W—O 1.666 W—F 1.847 ED

∠FWF 86.2 (C4v)
WF6 W—F 1.832 (Oh) ED
XeF2 Xe—F 1.977 linear IR
XeF4 Xe—F 1.94 (D4h) ED
XeF6 Xe—F 1.890 (large-amplitude bending vibration around the Oh structure) ED
XeO4 Xe—O 1.736 (Td) ED
ZnH Zn—H (re) 1.5949 UV
ZrCl4 Zr—Cl 2.32 (Td) ED
ZrF4 Zr—F 1.902 (Td) ED
ZrO Zr—O (re) 1.7116 UV

9-23
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
STRUCTURES OF ORGANIC MOLECULES
Compounds are Arranged in Alphabetical Order by Chemical Name; Cross References are Given for
Common Synonyms (Lengths in Å and Angles in Degrees)

Compound Structure Method

Acetaldehyde O Ca—O 1.210 ED, MW

Cb H 3 Ca Cb—H 1.107
Ca—H 1.128
H
Ca—Cb 1.515 ∠CbCaO 124.1
∠HCbH 109.8 ∠CbCaH 115.3
Acetamide C—O 1.220 C—N 1.380 ED
CH3CONH2 C—C 1.519 N—H 1.022
C—H 1.124 ∠NCO 122.0
∠CCN 115.1
Acetic acid Oa C—C 1.520 ED
CH3 C C—Oa 1.214
Ob H C—Ob 1.364
C—H 1.10 ∠CCOa 126.6
∠CCOb 110.6
Acetone C—C 1.520 C—O 1.213 ED, MW
(CH3)2CO C—H 1.103 ∠CCC 116.0
∠HCH 108.5 symmetry axis of each methyl group
is tilted 2° from the C—C bond
Acetonitrile C—H 1.107 C—C 1.468 ED, MW
CH3CN C—N 1.159 ∠CCH 109.7
Acetonitrile oxide C—C 1.442 C—N 1.169 MW
CH3CNO N—O 1.217 (C3v)
Acetyl chloride C—H 1.105 C—O 1.187 ED, MW
CH3COCl C—C 1.506 C—Cl 1.798
∠HCH 108.6 ∠OCCl 121.2
∠CCCl 111.6
Acetyl cyanide → Pyruvonitrile
Acetylene C—H (re) 1.060 C—C (re) 1.203 IR
HC≡CH
Acrolein → Acrylaldehyde
Acrylaldehyde H Cb—Cc 1.484 ED, MW
Ca—Cb 1.345
H Cc O Cc—O 1.217
Ca Cb Ca—H 1.10
H H Cc—H 1.13
∠CaCbCc 120.3 ∠CbCcO 123.3
∠HCcCb 114 other CCH angles (average) 122
planar s-trans form
Acrylonitrile Ca—Cb 1.343 ED, MW
Cb—Cc 1.438
Cc—N 1.167
Ca—H 1.114
∠CaCbCc 121.7
∠CbCcN 178 ∠HCC 120
Acryloyl chloride C—H 1.086 (assumed) Cb—Cc 1.48 MW
Cc—Cl 1.82 Ca—Cb 1.35
H Cc—O 1.19
Ca ∠CaCbH 120 (assumed)
Cl
∠CbCaH 121.5 (assumed)
H Cb Cc ∠CaCbCc 123
H O ∠CbCcCl 116
∠CbCcO 127

9-24
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Allene C—C 1.3084 C—H 1.087 IR

CH2=C=CH2 ∠HCH 118.2
Allyl chloride cis conformer C—Cl 1.811 MW
∠CCCl 115.2
skew conformer C—Cl 1.809
∠CCCl 109.6 CCCCl dihedral angle of internal
rotation 122.4
Aniline C—C 1.392 C—N 1.431 MW
C6H5NH2 N—H 0.998 ∠HNH 113.9
dihedral angle between the NH2 plane and the N—C bond 140.6
Azetidine CH2 CH2 C—N 1.482 ED
C—C 1.553
CH2 NH C—H 1.107
N—H 1.03 ∠CNC 92.2
∠CCC 86.9 ∠CCN 85.8
dihedral angle between the CCC and CNC planes 147
Aziridine Ha N—H 1.016 MW
N—C 1.475
Hb N Hb
C—C 1.481
C C C—H 1.084
Hc Hc ∠CNC 60.3
∠HaNC 109.3
∠HbCHc 115.7 ∠HbCC 117.8
∠HbCN 118.3 ∠HcCC 119.3
∠HcCN 114.3
Azomethane C—N 1.482 N—N 1.247 ED
CH3N=NCH3 ∠CNN 112.3 trans conformer
Benzene C—C 1.399 C—H 1.101 ED, IR
C6H6
p-Benzoquinone Ca—O 1.225 ED
Cb—Cb 1.344
Ca—Cb 1.481
∠CbCaCb 118.1

Biacetyl C—O 1.215 C—C (average) 1.524 ED

CH3COCOCH3 C—H 1.108 ∠CCO 119.5
∠CCC 116.2 trans conformer
Bicyclo[1.1.0]butane Ha Ca—Ca 1.497 MW
Ca—Cb 1.498
Ca
Ca—Ha 1.071
Hb Hb
Ca Cb—Hb, Cb—Hc 1.093
Cb Cb ∠HbCbHc 115.6
Ha
Hc Hc
∠CbCaHa 130.4 ∠CaCbCa 60.0
∠CaCaHa 128.4 dihedral angle between the two CaCaCb planes 121.7
Bicyclo[2.2.1]hepta-2,5-diene H2 Ca—Cb 1.535 ED
Cc Cb—Cb 1.343
CaH Ca—Cc 1.573
HCb Cb H C—H 1.12
Ca ∠CaCcCa 94
HCb H Cb H
dihedral angle between the two CaCbCbCa planes 115.6
(C2v)
Bicyclo[2.2.1]heptane See the preceding molecule for the labels of the C atoms ED
C7H12 Ca—Cb 1.54 Cb—Cb 1.56
Ca—Cc 1.56 C—C (average) 1.549
–CaCcCa 93.1 dihedral angle between the two CaCbCbCa planes 113.1

9-25
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Bicyclo[2.2.0]hexa-2,5-diene H Cb—Cb 1.345 ED

Ca Ca—Ca 1.574
HCb Cb H Ca—Cb 1.524
HCb Cb H dihedral angle between the two CaCbCbCa planes 117.3
Ca
H
Bicyclo[2.2.2]octane HCa(CbH2CbH2)3CaH Ca—Cb 1.54 ED
Cb—Cb 1.55 ∠CaCbCb 109.7
C—C (average) 1.542
large-amplitude torsional motion about the D3h symmetry axis
Bicyclo[1.1.1]pentane C—C 1.557 ∠CCC 74.2 ED
C5H8
Bicyclo[2.1.0]pentane Cb H2 CaH Ca—Ca 1.536 MW
Cb C b —C b 1.565
Ca
H2 H CcH2 Ca—Cb 1.528
Ca—Cc 1.507
Dihedral angle between the CaCaCbCb and CaCaCc planes 112.7
Biphenyl C—C (intra-ring) 1.396 ED
(inter-ring) 1.49
torsional dihedral angle
between the two rings ∼40
4,4′-Bipyridyl C—C, C—N (intra-ring) 1.375 ED
C—C (inter-ring) 1.465
torsional dihedral angle
between the two rings ∼37
Bis (cyclopentadienyl) beryllium Be—(cyclopentadienyl plane) 1.470, 1.92 ED
(C5H5)2Be C—C 1.423 (C5v) (The Be atom has two equilibrium positions)
Bis (cyclopentadienyl) iron → Ferrocene
Bis (cyclopentadienyl) lead C—C 1.430 Pb—C 2.79 ED
(C5H5)2Pb dihedral angle between the two C5H5 planes 40∼50 (The two rings are not parallel.)
Bis (cyclopentadienyl) manganese Mn—C 2.383 C—C 1.429 (D5h) ED
(C5H5)2Mn
Bis (cyclopentadienyl) nickel Ni—C 2.196 C—C 1.430 ED
(C5H5)2Ni (D5h)
Bis (cyclopentadienyl) ruthenium C—C 1.439 Ru—C 2.196 ED
(C5H5)2Ru
Bis (cyclopentadienyl) tin C—C 1.431 Sn—C 2.71 ED
(C5H5)2Sn C—H 1.14 (D5h)
Bis (trifluoromethyl) peroxide O—O 1.42 C—O 1.399 ED
CF3OOCF3 C—F 1.320 ∠COO 107
∠FCF 109.0 COOC dihedral angle of internal
rotation 123
Borine carbonyl B—H 1.194 B—C 1.540 MW
BH3CO C—O 1.131 ∠HBH 113.9
∠BCO 180 (C3v)
Bromobenzene Br C—H 1.072 MW
Cc—Cd 1.401
Ca
Cb—Cc 1.375
HCb Cb H C—Br 1.85
Ca—Cb 1.42
HCc CcH
∠CbCaCb 117.4
Cd
H
Bromoform C—Br 1.924 C—H 1.11 ED, MW
CHBr3 ∠BrCBr 111.7 (C3v)
Bromoiodoacetylene C—I 1.972 C—C 1.206 ED
IC≡CBr C—Br 1.795

9-26
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

1,3-Butadiene CaH2 Cb—Cb 1.467 ED

Ca—Cb 1.349
Cb H Cb H
C—H (average) 1.108
CaH2 ∠CCC 124.4
∠CbCaH 120.9 anti conformer (C2h)
1,3-Butadiyne HCa≡Cb—Cb≡CaH C—H 1.09 ED
Ca—Cb 1.218 Cb—Cb 1.384
linear
Butane C—C 1.531 C—H 1.117 ED
CH3CH2CH2CH3 ∠CCC 113.8 ∠CCH 111.0
trans conformer 54% dihedral angle for the gauche conformer 65
2-Butanone → Ethyl methyl ketone
Butatriene H2Ca=Cb=Cb=CaH2 C—H 1.08 ED
Ca—Cb 1.32 Cb—Cb 1.28 (D2h)
2-Butene CaH3—CbH=CbH—CaH3 ED
Ca—Cb cis conformer 1.506 trans conformer 1.508
Cb—Cb 1.346 1.347
∠CaCbCb 125.4 123.8
3-Buten-1-yne → Vinylacetylene
tert-Butyl chloride C—H 1.102 C—C 1.528 ED, MW
(CH3)3CCl C—Cl 1.828 ∠CCCl 107.3
∠CCH 110.8 ∠CCC 111.6
tert-Butyl cyanide → Pivalonitrile
2-Butyne CaH3—Cb≡Cb—CaH3 C—H 1.116 ED
Cb—Cb 1.214 Ca—Cb 1.468
∠CbCaH 110.7
Carbon C2 C—C (re) 1.3119 UV
Carbon C3 C—C 1.277 linear UV
Carbon suboxide → Tricarbon dioxide
Carbon tetrabromide C—Br 1.935 (Td) ED
CBr4
Carbon tetrachloride C—Cl 1.767 (Td) ED
CCl4
Carbon tetrafluoride C—F 1.323 (Td) ED
CF4
Carbon tetraiodide C—I 2.15 (Td) ED
CI4
Carbonyl cyanide C—O 1.209 C—C 1.466 ED, MW
CO(CN)2 C—N 1.153 ∠CCC 115
∠CCN 180
Chloroacetylene C—H 1.0550 C—C 1.2033 MW
HC≡CCl C—Cl 1.6368
Chlorobenzene C—C 1.400 C—Cl 1.737 ED
C6H5Cl C—H 1.083 ∠CC(Cl)C 121.7
∠CC(H)C 120
Chlorobromoacetylene Cl—C 1.636 C—C 1.206 ED
ClC≡CBr C—Br 1.784
Chlorocyanoacetylene C—Cl 1.624 C—C 1.205 ED
ClC≡CCN C—CN 1.362 C—N 1.160
Chloroethane → Ethyl chloride
2-Chloroethanol C—O 1.413 C—C 1.519 ED
ClCH2CH2OH C—Cl 1.801 C—H 1.093
O—H 1.033 ∠CCCl 110.7 ∠CCO 113.8
fraction of the gauche conformer at 37°C is 92 ∼ 94%,
dihedral angle of internal rotation 62.4
Chloroethylene → Vinyl chloride
Chloroform C—H 1.100 C—Cl 1.758 MW
CHCl3 ∠ClCCl 111.3 (C3v)

9-27
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Chloroiodoacetylene C—Cl 1.63 C—I 1.99 MW

ClC≡CI C—C 1.209 (assumed)
Chloromethane → Methyl chloride
3-Chloropropene → Allyl chloride
Cyanamide Na—C 1.346 C—Nb 1.160 MW
H2NaCNb N—H 1.00 ∠HNH 114
dihedral angle between the NH2 plane and the N—C bond 142
Cyanoacetylene Cb—H 1.058 Ca—Cb 1.205 MW
H—Cb≡Ca—Cc≡N Ca—Cc 1.378 Cc—N 1.159
Cyanocyclopropane C—C (ring) 1.513 C—Ca 1.472 MW
C3H5CaN C—H 1.107 Ca—N 1.157
∠HCH 114.6 ∠CaCH 119.6
Cyanogen C—N 1.163 C—C 1.393 ED
(CN)2 linear
Cyclobutane C—H 1.113 C—C 1.555 ED
(CH2)4 dihedral angle between the two CCC planes 145
Cyclobutanone Cb H 2 Ca—Cb 1.527 MW
CcH2 Ca O Cb—Cc 1.556
Cb H 2 ∠CbCaCb 93.1
∠CaCbCc 88.0
Cyclobutene Cb—Cb 1.342 Ca—Ca 1.566 MW
Ca—Cb 1.517 Ca—H 1.094
Cb—H 1.083
∠CaCbCb 94.2 ∠CbCbH 133.5
∠CaCaH 114.5 ∠CaCaCb 85.8
∠HCaH 109.2 dihedral angle between the CH2
plane and the Ca—Ca bond 135.8
Cyclohexane C—C 1.536 C—H 1.119 ED
C6H12 ∠CCC 111.3 chair form
Cyclohexene HCa CaH Ca—Ca 1.334 ED
Ca—Cb 1.50
H2 Cb Cb H2
Cb—Cc 1.52
CcH2 CcH2 Cc—Cc 1.54
∠CaCaCb 123.4 ∠CaCbCc 112.0
∠CbCcCc 110.9 (C2) half-chair form
Cyclooctatetraene Ca—Cb 1.476 ED
C—H 1.100
Ca—Ca,Cb—Cb 1.340
∠CbCaCa, ∠CaCbCb 126.1

dihedral angle between the CaCaCaCa and CaCbCbCa planes 136.9

tub form (D2d)
1,3-Cyclopentadiene C aH 2 Ca—Cb 1.509 MW
Cb—Cc 1.342
HCb Cb H
Cc—Cc 1.469
HC C H ∠CaCbCc 109.3
c c

∠CbCcCc 109.4 ∠CbCaCb 102.8

Cyclopentadienylindium In—C 2.621 ED
C—C 1.426
(C5v)

Cyclopentane C—H 1.114 C—C 1.546 ED

(CH2)5 ∠CCH 111.7
(The out-of-plane vibration of the C atoms is essentially free pseudorotation;
average value of the displacements of the C atoms from the molecular plane 0.43)

9-28
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Cyclopentene CaH2 Ca—Cb 1.546 ED

H2 Cb Cb H2 Cb—Cc 1.519
Cc—Cc 1.342
C cH C c H
∠CbCaCb 104.0
∠CbCcCc 110.0 ∠CaCbCc 103.0
dihedral angle between the CbCaCb and CbCcCcCb planes 151.2
Cyclopropane C—C 1.512 C—H 1.083 R
(CH2)3 ∠HCH 114.0
Cyclopropanone H2 Cb C—H 1.086 Ca—Cb 1.475 MW
Ca O Cb—Cb 1.575 Ca—O 1.191
H C ∠CaCbCb 57.7
2 b

∠HCbH 114 dihedral angle between the CH2

plane and the Cb—Cb bond 151
Cyclopropene CaH2 Cb—Cb 1.304 ED
HCb Cb H Ca—Cb 1.519
Cb—H 1.077
Ca—H 1.112 ∠CbCbH 133
∠HCaH 118
Decalin C—C (average) 1.530 C—H (average) 1.113 ED
C10H18 ∠CCC (average) 111.4
Dewer benzene → Bicyclo[2.2.0]
hexa-2,5-diene
Diacetylene → 1,3-Butadiyne
1,4-Diazabicyclo[2.2.2]octane C—N 1.472 ED
C—C 1.562
∠NCC 110.2
∠CNC 108.7
large-amplitude torsional motion about the D3h symmetry axis
2,3-Diaza-1,3-butadiene → Formalde-
hyde azine
Diazirine N C—H 1.09 MW
CH2 C—N 1.482
N N—N 1.228
∠HCH 117
Diazoacetonitrile H Cb—Nb 1.280 MW
Nb—Nc 1.132
Cb
Ca—Na 1.165
Ca Nb C—H 1.082
Na Nc Ca—Cb 1.424

∠CaCbH 117 ∠CaCbNb 119.5

Diazomethane C—H 1.075 C—N 1.32 MW, IR
CH2N2 N—N 1.12 ∠HCH 126.0 linear
1,2-Dibromoethane C—C 1.506 C—Br 1.950 ED
CH2BrCH2Br C—H 1.108 ∠CCBr 109.5
∠CCH 110 fraction of the trans conformer at 25°C 95%
Dibromomethane C—H 1.08 C—Br 1.924 ED
CH2Br2 ∠HCBr 109 ∠BrCBr 113.2
2,2′-Dichlorobiphenyl C—C 1.398 C—C inter-ring 1.495 ED
C6H4Cl—C6H4Cl C—Cl 1.732 C—H 1.10
∠CCCl 121.4 ∠CCH 126
dihedral angle between the two aromatic rings 74 (defined to be 0 for that
of the cis conformer)
trans-1,4-Dichlorocyclohexane C—H 1.102 C—Cl 1.810 ED
C6H10Cl2 C—C 1.530 ∠CCC 111.5
∠CCCl (ee) 108.6 ∠CCCl (aa) 110.6
∠HCCl (ee) 111.5 ∠HCCl (aa) 107.6
ee 49% aa 51% e: equatorial, a: axial

9-29
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

1,1-Dichloroethane C—Cl 1.766 C—C 1.540 MW

CHCl2CH3 ∠ClCCl 112.0 ∠CCCl 111.0
1,2-Dichloroethane C—C 1.531 C—Cl 1.790 ED
CH2ClCH2Cl C—H 1.11 ∠CCCl 109.0
∠CCH 113
fraction of the trans conformer at room temperature 73%, that of the
gauche conformer 27%
1,1-Dichloroethylene C—C 1.32 (assumed) C—Cl 1.73 MW
CH2=CCl2 ∠ClCC 123 (C2v)
cis-1,2-Dichloroethylene C—Cl 1.718 C—C 1.354 ED
CHCl=CHCl ∠ClCC 123.8
Dichloromethane C—H (re) 1.087 C—Cl (re) 1.765 MW, IR
CH2Cl2 ∠HCH (θe) 111.5 ∠ClCCl (θe) 112.0
1,1-Difluoroethane C—C 1.498 C—H (average) 1.081 ED
CH3CHF2 C—F 1.364 ∠CCH (average) 111.0
∠CCF 110.7 dihedral angle between the two CCF planes 118.9
1,2-Difluoroethane C—F 1.389 C—C 1.503 ED
CH2FCH2F C—H 1.103 ∠CCF 110.3
∠CCH 111 dihedral angle of internal rotation 109
fraction of the gauche conformer at 22°C 94%
1,1-Difluoroethane C—C 1.340 C—F 1.315 ED, MW
CH2=CF2 C—H 1.091 ∠CCF 124.7
∠CCH 119.0
cis-1,2-Difluoroethylene C—C 1.33 C—F 1.342 ED, MW
CHF=CHF C—H 1.099 ∠CCF 122.0
∠CCH 124.1
Difluoromethane C—H 1.093 C—F 1.357 MW
CH2F2 ∠HCH 113.7 ∠FCF 108.3
Dimethoxymethane Ca—O 1.432 ED
Cb—O 1.382
C—H (average) 1.108

∠COC 114.6 ∠OCO 114.3

∠OCH 110.3
Dimethylacetylene → 2-Butyne
Dimethylamine C—H 1.106 N—H 1.00 ED
(CH)2NH C—N 1.455 ∠CNC 111.8
∠CNH 107 ∠NCH 112
∠HCH 107
Dimethylberyllium Be—C 1.698 C—H 1.127 ED
(CH3)2Be ∠BeCH 113.9 CBeC linear
Dimethylcadmium C—Cd 2.112 ∠HCH 108.4 R
(CH3)2Cd
Dimethyl carbonate CaH3 Oa Cb—Ob 1.209 ED
Cb—Oa 1.34
Cb Ob
Ca—Oa 1.42
CaH3 Oa
∠OaCbOa 107 ∠CbOaCa 114.5
Dimethylcyanamide Cb—Nb 1.161 Cb—Na 1.338 ED
(CaH3)2Na—Cb≡Nb Ca—Na 1.463 ∠CaNCa 115.5
∠CaNCb 116.0
1,2-Dimethyldiborane CH3 Hb CH3 B—B 1.799 ED
B B B—C 1.580
B—Hb 1.358 (cis), 1.365 (trans)
Ht Hb Ht
B—Ht 1.24
∠BBC 122.6 (cis), 121.8 (trans)
Dimethyl diselenide C—H 1.13 C—Se 1.95 ED
(CH3)2Se2 Se—Se 2.326 ∠CSeSe 98.9
∠HCSe 108 dihedral angle between the CSeSe and SeSeC planes 88

9-30
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Dimethyl disulfide C—S 1.816 S—S 2.029 ED

(CH3)2S2 C—H 1.105 ∠SSC 103.2
∠SCH 111.3 CSSC dihedral angle of internal rotation 85
S,S′-Dimethyl dithiocarbonate CaH3 SCb SCaH3 Cb—O 1.206 ED
Cb—S 1.777
O Ca—S 1.802
∠OCS 124.9 ∠CSC 99.3
syn-syn conformer
Dimethyl ether C—O 1.416 C—H 1.121 ED
(CH3)2O ∠COC 112 ∠HCH 108
Dimethylglyoxal → Biacetyl
N,N′-Dimethylhydrazine N—N 1.42 C—N 1.46 ED
CH3NH—NHCH3 N—H 1.03 C—H 1.12
∠NNC 112 CNNC dihedral angle of internal rotation 90
Dimethylmercury C—Hg 2.083 C—H 1.160 (assumed) ED
(CH3)2Hg Hg⋅⋅⋅H 2.71
Dimethylphosphine C—P 1.848 P—H 1.419 MW
(CH3)2PH ∠CPC 99.7 ∠CPH 97.0
Dimethyl selenide C—H 1.093 Se—C 1.943 MW
(CH3)2Se ∠CSeC 96.2 ∠SeCH 108.7
∠HCH 110.3
Dimethyl sulfide C—S 1.807 C—H 1.116 ED, MW
(CH3)2S ∠CSC 99.05 ∠HCH 109.3
Dimethyl sulfone C—H 1.114 S—O 1.435 ED
(CH3)2SO2 S—C 1.771 ∠CSC 102
∠OSO 121
Dimethyl sulfoxide C—H 1.081 C—S 1.799 MW
(CH3)2SO S—O 1.485 ∠CSC 96.6
∠CSO 106.7 ∠HCH 110.3
dihedral angle between the SCC plane and the S—O bond 115.5
Dimethylzinc Zn—C 1.929 ∠HCH 107.7 R
(CH3)2Zn
1,4-Dioxane C—C 1.523 C—O 1.423 ED
CH2 CH2 C—H 1.112 ∠COC 112.45
O O ∠CCO 109.2 chair form
CH2 CH2
Ethanal → Acetaldehyde
Ethane C—C 1.5351 C—H 1.0940 MW
C2H6 ∠CCH 111.17 staggered conformation
Ethanethiol CbH3—CaH2—SH Ca—H 1.090 MW
Cb—H 1.093 Ca—Cb 1.530
Ca—S 1.829 S—H 1.350
∠CbCaH 109.6 ∠CaCbH 109.7
∠CbCaS 108.3 ∠CaSH 96.4
Ethanol CbH3CaH2OH C—C 1.512 MW
C—O 1.431 O—H 0.971
Ca—H 1.10 Cb—H 1.09
∠CCO 107.8 ∠COH 105
∠CbCaH 111 ∠CaCbH 110
staggered conformation
Ethyl chloride C—C 1.528 ED, MW
C—Cl 1.802
C—H 1.103
Ca—Ha=Cb—Hb (assumed)
∠CCCl 110.7
∠HbCbHb 109.8 ∠HaCaHa 109.2
∠CbCaHa 110.6
Ethylene C—H 1.087 C—C 1.339 MW
CH2=CH2 ∠CCH 121.3

9-31
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Ethylenediamine C—N 1.469 C—C 1.545 ED

H2NCH2CH2NH2 C—H 1.11 ∠CCN 110.2
gauche conformer dihedral angle between the NCC and CCN planes 64
Ethylene dibromide → 1,2-Dibromoethane
Ethylene dichloride → 1,2-Dichloroethane
Ethyleneimine → Aziridine
Ethylene oxide C—C 1.466 C—H 1.085 MW
CH2 C—O 1.431 ∠HCH 116.6
dihedral angle between the NH2 plane and the N—C bond 158.0
O
CH2
Ethylene sulfide → Thiirane
Ethyl methyl ether C—O (average) 1.418 C—C 1.520 ED
C2H5OCH3 C—H (average) 1.118 ∠COC 111.9
∠OCC 109.4 ∠HCH 109.0
fraction of the trans conformer at 20°C 80%
Ethyl methyl ketone O C—C (average) 1.518 ED
C aH 3 Cc—O 1.219
Cc
C—H (average) 1.102
Cb H 2 CdH3 ∠CaCbCc 113.5
∠CbCcO, ∠CdCcO 121.9 trans conformer 95%
Ethyl methyl sulfide C—S (average) 1.813 C—C 1.536 ED
C2H5SCH3 C—H 1.111 ∠CSC 97
∠SCC 114.0 ∠HCH 110
fraction of the gauche conformer at 20°C 75%
Ferrocene C—C 1.440 C—H 1.104 ED
(C5H5)2Fe Fe—C 2.064 (D5h)
Fluoroform C—H 1.098 C—F 1.332 MW
CHF3 ∠FCF 108.8 (C3v)
Formaldehyde C—H 1.116 C—O 1.208 MW
H2CO ∠HCH 116.5
Formaldehyde azine H2C=N—N=CH2 N—N 1.418 ED
C—N 1.277 C—H 1.094
∠CNN 111.4 ∠HCN 120.7
fraction of the trans conformer at –30°C 91%
Formaldehyde dimethylacetal → Dimethoxy-
methane
Formaldoxime Ha OHc C—Ha 1.085 MW
C—Hb 1.086
C N
C—N 1.276
Hb
N—O 1.408 O—Hc 0.956
∠HbCN 115.6 ∠CNO 110.2
∠HaCN 121.8 ∠NOHc 102.7
Formamide Hc C—Ha 1.125 ED, MW
O
N—H 1.027
N C
C—N 1.368
Hb Ha
C—O 1.212 ∠NCO 125.0
∠CNH (average) 119.2
Formic acid Oa C—Oa 1.202 MW
H C C—Ob 1.343
Ob H
Ob—H 0.972 C—H 1.097
∠HCOa 124.1 ∠OaCOb 124.9
∠CObH 106.3 planar

9-32
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Formic acid dimer Oa⋅⋅⋅Ob 2.703 ED

C—Oa 1.220
C—Ob 1.323
∠OaCOb 126.2
∠COaOb 108.5
Formyl radical C—H 1.110 C—O 1.1712 MW
∠HCO 127.43

Fulvene Ca—Cd 1.349 MW

Ca—Cb 1.470
Cb—Cc 1.355
Cc—Cc 1.476
Cb—H 1.078
Cc—H 1.080
Cd—H 1.13 ∠CbCaCb 106.6
∠CaCbCc 107.7 ∠CbCcCc 109
∠CaCbH 124.7 ∠CbCcH 126.4
∠HCdH 117
2-Furaldehyde Ca—Ce 1.458 MW
Ce—Ob 1.250
Ce—H 1.088
∠CeCaCb 133.9

∠CaCeH 116.9 ∠CaCeO 121.6

trans conformer (with respect to the Oa and Ob atoms)
Furan Ha O Ha Cb—Cb 1.431 MW
Ca—Cb 1.361
Ca Ca Ca—O 1.362
Cb Cb Ca—Ha 1.075
Cb—Hb 1.077
Hb Hb
∠CaCbCb 106.1 ∠CaOCa 106.6
∠CbCaO 110.7 ∠OCaHa 115.9
∠CbCbHb 128.0
Furfural → 2-Furaldehyde
Glycolaldehyde Hc Ob Cb—Ob 1.209 MW
Cb Ca—Oa 1.437
Ca—Cb 1.499
H b Ca Ha Oa—Ha 1.051
Hb Cb—Hc 1.102
Oa
Ca—Hb 1.093
∠CaCbOb 122.7 ∠CaCbHc 115.3
∠CbCaOa 111.5 ∠CaOaHa 101.6
∠CbCaHb 109.2 ∠HbCaHb 107.6
∠HbCaOa 109.7
Glyoxal C—C 1.526 C—O 1.212 ED, UV
CHOCHO C—H 1.132 ∠CCO 121.2
∠HCO 112 trans conformer (C2h (assumed))
Hexachloroethane C—C 1.56 C—Cl 1.769 ED
Cl3CCCl3 ∠CCCl 110.0
2,4-Hexadiyne CaH3—Cb≡Cc—Cc≡Cb—CaH3 ED
Ca—Cb 1.450 Cb—Cc 1.208
Cc—Cc 1.377 Ca—H 1.09
Hexafluoroethane C—C 1.545 C—F 1.326 ED
F3CCF3 ∠CCF 109.8 staggered conformation
Hexafluoropropene average value of the C=C and C—F distances 1.329 ED
CF2=CFCF3 C—C 1.513 ∠CCC 127.8
∠FCC (CF2) 124 ∠FCC (CF) 120
∠FCC (CF3) 110

9-33
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

1,3,5-Hexatriene H2Ca=CbH—CcH=CcH—CbH=CaH2 ED
Ca—Cb 1.337 Cb—Cc 1.458
Cc—Cc 1.368 ∠CaCbCc 121.7
∠CbCcCc 124.4
Iminocyanide radical N—H 1.034 N⋅⋅⋅N 2.470 UV
˙
HNCN ∠HNC 116.5 ∠NCN ∼180
Iodocyanoacetylene I—Ca 1.985 Ca—Cb 1.207 MW
I—Ca≡Cb—Cc≡N Cb—Cc 1.370 Cc—N 1.160
Isobutane Ca—H 1.122 Cb—H 1.113 ED, MW
(CbH3)3CaH Ca—Cb 1.535 ∠CbCaCb 110.8
∠CaCbH 111.4
Isobutylene → 2-Methylpropene
Ketene C—C 1.317 C—O 1.161 MW
CH2=C=O C—H 1.080 ∠HCH 123.0
Malononitrile C—H 1.091 C—C 1.480 MW
CaH2(CbN)2 C—N 1.147 ∠CCC 110.4
∠HCH 108.4 ∠CCN 176.6
(The two N atoms are bent away from each other in the plane of Cb—Ca—Cb)
Methane C—H (re) 1.0870 (Td) MW
CH4
Methanethiol C—H 1.09 C—S 1.819 MW
CH3SH S—H 1.34 ∠HSC 96.5
∠HCH 109.8
angle between the CH3 symmetry axis and the C—S bond 2.2.
(The axis of the CH3 group is tilted away from the H atom with respect to
the C—S bond.)
Methanol C—H 1.0936 C—O 1.4246 MW
CH3OH O—H 0.9451 ∠HCH 108.63
∠COH 108.53
angle between the CH3 symmetry axis and the C—O bond
(The axis of the CH3 group is tilted away from the H atom
with respect to the C—O bond.) 3.27
Methyl radical C—H 1.08 planar UV
⋅CH3
N-Methylacetamide H3 Ca H Ca—Cb 1.520 ED
Cb N N—Cc 1.469
C—H 1.107
O CcH3
Cb—N 1.386 Cb—O 1.225
∠CbNCc 119.7
∠NCbO 121.8
∠CaCbN 114.1
Methylacetylene → Propyne
Methylal → Dimethoxymethane
Methylamine N—H 1.010 C—N 1.471 MW
CH3NH2 C—H 1.099 ∠NHN 107.1
∠HNC 110.3 ∠HCH 108.0
dihedral angle between the CH3 symmetry axis and the
C—N bond (The axis of the CH3 group is tilted away
from the NH2 group with respect to the C—N bond.) 2.9
Methyl azide CH3 C—H 1.09 ED
Na Nb Nc C—Na 1.468
Na—Nb 1.216
Nb—Nc 1.113 ∠CNaNb 116.8
NNN linear
Methyl bromide C—H (re) 1.086 C—Br (re) 1.933 MW, IR
CH3Br ∠HCH (θe) 111.2 (C3v)
Methyl chloride C—H 1.090 C—Cl 1.785 MW, IR
CH3Cl ∠HCH 110.8

9-34
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Methyldiazirine N C—N 1.481 C—C 1.501 MW

CH3 CH N—N 1.235 ∠NCN 49.3
N dihedral angle between the CNN plane and the
C—C bond 122.3
Methylene C—H 1.078 ∠HCH 130 LMR
:CH2
Methylenecyclopropane CcH2 Ca—Cb 1.332 MW
Cb—Cc 1.457
Cb CaH2
Cc—Cc 1.542
CcH2
Cc—H 1.09 ∠CcCbCc 63.9
∠HCaH 114.3 ∠HCcH 113.5
dihedral angle between the CcH2 plane and the Cc—Cc bond 150.8
3-Methyleneoxetane CcH2 Cb—Cc 1.52 MW
O Cb CaH2 Cc—O 1.45
Ca—Cb 1.33
CcH2
C—H 1.09 (assumed) ∠CcCbCc 87
∠HCcH 114 (assumed) ∠HCaH 120 (assumed)
Methyl fluoride C—H (re) 1.095 MW, IR
CH3F C—F (re) 1.382 ∠HCH (θe) 110.45 (C3v)
Methyl formate CaH3 Ob Ca—H 1.08 ED
Cb—Ob 1.206
Oa Cb C—O (average) 1.393
Hb Cb—H 1.101 (assumed)

∠OaCbOb 127 ∠COC 114

∠OaCaH 110
Methylgermane C—H 1.083 Ge—H 1.529 MW
CH3GeH3 C—Ge 1.945 ∠HCH 108.4
∠HGeH 109.3
Methyl hypochlorite C—H 1.103 O—Cl 1.674 MW
CH3OCl O—C 1.389 ∠HCH 109.6
∠COCl 112.8
Methylidyne radical C—H (re) 1.1198 UV
˙
:CH
Methylidyne phosphide H—C (re) 1.0692 C—P (re) 1.5398 MW
HCP
Methyl iodide C—H (re) 1.084 C—I (re) 2.132 MW, IR
CH3I ∠HCH (θe) 111.2 (C3v)
Methyl isocyanide CaH3—N≡Cb Ca—H 1.102 Ca—N 1.424 MW
N—Cb 1.166 ∠NCaH 109.12
Methylketene CcH3 O—Ca 1.171 MW
Cb—Cc 1.518
Cb Ca O Cc—H 1.10
H
Ca—Cb 1.306 Cb—H 1.083
∠OCaCb 180.5 ∠CaCbCc 122.6
∠CaCbH 113.7 ∠CcCbH 123.7
∠HCH 109.2
Methylmercury chloride Hg—Cl 2.282 C—H 1.15 MW,
CH3HgCl Hg—C 1.99 (C3v) NMR
Methyl nitrate Ha H a Oa C—Ha 1.10 MW
C—Hb 1.09
C N
C—O 1.437
Hb O Ob O—N 1.402
N—Oa 1.205 N—Ob 1.208
∠OCHa 110 ∠OCHb 103
∠CON 112.7 ∠ONOa 118.1
∠ONOb 112.4

9-35
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Methylphosphine C—P 1.858 C—H 1.094 ED

CH3PH2
2-Methylpropane → Isobutane
2-Methylpropene CaH3 Hc Ca—H 1.119 ED, MW
Cb Cc Cc—Hc 1.10
Ca—Cb 1.508
CaH3 Hc Cb—Cc 1.342
∠HCaCb (average) 111.4 ∠HcCcHc 118.5
∠CaCbCa 115.6 ∠CaCbCc 122.2
∠HCaH 107.9 ∠CbCcH 121
Methylsilane C—H 1.093 C—Si 1.867 MW
CH3SiH3 Si—H 1.485 ∠HCH 107.7
∠HSiH 108.3 (C3v)
Methylstannane C—Sn 2.143 Sn—H 1.700 MW
CH3SnH3 (C3v)
Methyl thiocyanate CaH3 S—Cb 1.684 S—Ca 1.824 MW
Cb—N 1.170 C—H 1.081
S Cb N
∠CaSCb 99.0 ∠HCH 110.6 ∠HCS 108.3
Naphthalene Ca—Cb 1.37 ED
Cb—Cb 1.41
Ca—Cc 1.42
Cc—Cc 1.42
C—C (average) 1.40
∠CaCcCc 119.4

Neopentane C—C 1.537 C—H 1.114 ED

C(CH3)4 ∠CCH 112
Nickelocene → Bis (cyclopentadienyl)
nickel
Nitromethane C—H 1.088 (assumed) C—N 1.489 MW
CH3NO2 N—O 1.224 ∠NCH 107
∠ONO 125.3
N-Nitrosodimethylamine N—O 1.235 N—N 1.344 ED
(CH3)2NNO C—N 1.461 ∠ONN 113.6
∠CNC 123.2 ∠CNN 116.4
Nitrosomethane C—N 1.49 N—O 1.22 MW
CH3NO C—H 1.084 ∠CNO 112.6
∠NCH 109.0
Norbornane → Bicyclo[2.2.1]heptane
Norbornadiene → Bicyclo[2.2.1]hepta-
2,5-diene
1,2,5-Oxadiazole O—N 1.380 ∠NON 110.4 MW
C—N 1.300 ∠ONC 105.8
C—C 1.421 ∠CCN 109.0
C—H 1.076 ∠CCH 130.2
∠NCH 120.9 planar
1,3,4-Oxadiazole O—C 1.348 ∠COC 102.0 MW
C—N 1.297 ∠OCN 113.4
N—N 1.399 ∠CNN 105.6
C—H 1.075 ∠OCH 118.1
∠NCH 128.5 planar
Oxalic acid H C—C 1.544 ED
C—Oa 1.205
Ob Oa C—Ob 1.336
C C Ob—H 1.05
∠CCOa 123.1
Oa Ob ∠OaCOb 125.0
∠CObH 104
H

9-36
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Oxalyl dichloride Cl O C—O 1.182 ED

C C C—C 1.534
O Cl C—Cl 1.744
∠CCO 124.2 ∠CCCl 111.7
fraction of the trans conformer at 0°C 68%, that of the gauche conformer 32%
Oxetane C—O 1.448 MW
C—C 1.546
C—H (average) 1.090
∠COC 92
∠CCC 85 ∠OCC 92
∠HCH (average) 109.9
Oxirane → Ethylene oxide
Phenol C—C (average) 1.397 MW
Cb—H 1.084
Cc—H 1.076
Cd—H 1.082
Ca—O 1.364
O—H 0.956
∠COH 109.0

Phosphirane CH2 C—P 1.867 P—H 1.43 MW

C—C 1.502 C—H 1.09
PH
∠CPC 47.4 ∠HCH 114.4
CH2
∠HPC 95.2 ∠CCH 118
dihedral angle between the PCC plane and the PH bond 95.7
Piperazine CH2 CH2 C—C 1.540 ED
NH NH C—N 1.467
C—H 1.110
CH2 CH2
∠CNC 109.0 ∠CCN 110.4
(C2h)
Pivalonitrile Ca—Cb 1.495 Ca—N 1.159 MW
(CcH3)3Cb—Ca≡N Cb—Cc 1.536 ∠CcCbCc 110.5
Propadiene → Allene
Propane C—C 1.532 C—H 1.107 ED
C3H8 ∠CCC 112 ∠HCH 107
Propenal → Acrylaldehyde
Propene Ca—Ha 1.104 ED, MW
Ca—Cb 1.341
Cc—Hd 1.117
Cb—Cc 1.506
∠CbCaHa,b,c 121.3

∠CbCcHd 110.7 ∠CaCbCc 124.3

l-Propenyl chloride CH3—CbH=CaH—Cl Ca—Cl 1.728 MW
∠CbCaCl 121.9 trans conformer
Propiolaldehyde HaCa≡Cb—CcHcO Ca—Ha 1.085 ED, MW
Ca—Cb 1.211 Cb—Cc 1.453
Cc—Hc 1.130 Cc—O 1.214
∠CbCcO 124.2 ∠CbCcHc 113.7
∠CaCbCc 178.6 planar
Propylene → Propene
Propylene oxide CaH3 Cb H CcH2 Ca—Cb 1.51 MW
∠CaCbCc 121.0
O dihedral angle between the CbCcO plane
and the CaCb bond 123.8

9-37
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Propynal → Propiolaldehyde
Propyne H3Cc—Cb≡CaH Cc—H 1.105 MW
Cc—Cb 1.459 Cb—Ca 1.206
Ca—H 1.056 ∠HCcCb 110.2
Pyrazine C—C 1.339 C—N 1.403 ED
C—H 1.115 ∠CCN 115.6
∠CCH 123.9

Pyridazine H H N—Ca 1.341 ED, MW

Cb Cb Ca—Cb 1.393
HCa CaH N—N 1.330
Cb—Cb 1.375
N N
∠NCC 123.7 ∠NNC 119.3
Pyridine N—Ca 1.340 MW
Cb—Cc 1.394
Cb—Hb 1.081
Ca—Cb 1.395
Ca—Ha 1.084
Cc—Hc 1.077

∠CaNCa 116.8 ∠NCaCb 123.9

∠CaCbCc 118.5 ∠CbCcCb 118.3
∠NCaHa 115.9 ∠CcCbHb 121.3
Pyrimidine N—C 1.340 C—C 1.393 ED
∠NCN 127.6 ∠CNC 115.5
(C2v assumed)

Pyrrole H N—Ca 1.370 MW

N Cb—Cb 1.417
Ca—Cb 1.382
Ha Ca Ca H a
N—H 0.996
H b Cb Cb H b Ca—Ha 1.076
Cb—Hb 1.077 ∠CaNCa 109.8
∠NCaCb 107.7 ∠CaCbCb 107.4
∠NCaHa 121.5 ∠CbCbH 127.1
Pyruvonitrile O C—H 1.12 ED, MW
CaH3 Cb C—N 1.17
C—O 1.208
Cc Cb—Cc 1.477
N
Ca—Cb 1.518 ∠HCH 109.2
∠CaCbO 124.5 ∠CaCbCc 114.2
∠CCN 179
Ruthenocene → Bis (cyclopentadienyl)
ruthenium
Silacyclobutane CH2 CH2 Si—C 1.892 ED
C—C 1.600
CH2 SiH2 Si—H 1.47
C—H 1.14 ∠CSiC 80.7
∠SiCC 84.8 ∠CCC 99.8
dihedral angle between the CCC and CSiC planes 146
Spiropentane H2 Cb Cb H2 Cb—Cb 1.52 ED
Ca
C a—Cb 1.47
C—H 1.09
H2 Cb Cb H2 ∠CbCaCb 62

∠HCH 118 (D2d)

9-38
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Succinonitrile CH2 CN C—C 1.561 C—C(N) 1.465 ED

C—N 1.161 C—H 1.09
CH2 CN
∠CCC 110.4
fraction of the anti conformer at 170°C 74%,
dihedral angle of CCCC for the gauche conformer 75
Tetrachloroethylene C—Cl 1.718 C—C 1.354 ED
CCl2=CCl2 ∠ClCCl 115.7
Tetracyanoethylene C—N 1.162 C—C 1.435 ED
(CN)2C=C(CN)2 C=C 1.357 ∠CC=C 121.1
Tetrafluoro-1,3-dithietane S C—S 1.785 ED
F2 C CF2 C—F 1.314
S ∠CSC 83.2
∠FCS 113.7 (D2h assumed)
Tetrafluoroethylene C—C 1.31 C—F 1.319 ED
CF2=CF2 ∠CCF 123.8 (D2h assumed)
Tetrahydrofuran C—H 1.115 C—O 1.428 ED
CH2 CH2 C—C 1.536
The skeletal bending vibration of the molecular plane is essentially free
O
pseudorotation
CH2 CH2
Tetrahydropyran H2 C—O 1.420 ED
C C—C 1.531
H2 C CH2 C—H 1.116
∠COC 111.5
H2 C CH2
∠OCC 111.8
O
∠CCC (C) 108 ∠CCC (O) 111
chair form
Tetrahydrothiophene C—S 1.839 C—H 1.120
CH2 CH2 C—C 1.536 ∠CSC 93.4
∠SCC 106.1 ∠CCC 105.0
S
CH2 CH2
Tetramethylgermane Ge—C 1.945 C—H 1.12 ED
(CH3)4Ge ∠GeCH 108 (Td excluding the H atoms)
Tetramethyllead Pb—C 2.238 (Td excluding the H atoms) ED
(CH3)4Pb
Tetramethylsilane C—H 1.115 C—Si 1.875 ED
(CH3)4Si ∠HCH 109.8 (Td excluding the H atoms)
Tetramethylstannane C—Sn 2.144 ED
(CH3)4Sn C—H 1.12 (Td excluding the H atoms)
1,2,5-Thiadiazole S S—N 1.631 ∠NSN 99.6 MW
N N C—N 1.328 ∠CCN 113.8
C—C 1.420 ∠CCH 126.2
HC CH C—H 1.079 planar
1,3,4-Thiadiazole S S—C 1.721 ∠CSC 86.4 MW
HC CH N—N 1.371 ∠SCN 114.6
C—N 1.302 ∠CCN 112.2
N N C—H 1.08 ∠SCH 121.9
∠NCH 123.5 planar
Thietane C—S 1.847 ED, MW
C—C 1.549
C—H (average) 1.100
∠CSC 76.8 ∠HCH (average) 112
dihedral angle between the CCC and CSC planes 154
Thiirane H2 C C—C 1.484 ∠HCH 116 MW
C—H 1.083 ∠CSC 48.3
S
C—S 1.815 ∠CCS 65.9
H2 C dihedral angle between the CH2 plane and the
C—C bond 152

9-39
 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

Thioformaldehyde C—S 1.611 C—H 1.093 MW

CH2S ∠HCH 116.9
Thioformamide S Ha N—Ha 1.002 MW
N—Hb 1.007
C N
C—N 1.358
Hc Hb
C—S 1.626 C—Hc 1.10
∠HaNHb 121.7 ∠HaNC 117.9
∠HbNC 120.4 ∠NCS 125.3
∠NCHc 108 ∠SCHc 127
Thiolane → Tetrahydrothiophene
Thiophene Ca—Ha 1.078 MW
Cb—Hb 1.081
Ca—S 1.714
Ca—Cb 1.370
Cb—Cb 1.423
∠CaSCa 92.2
∠SCaCb 115.5 ∠CaCbCb 112.5
∠SCaHa 119.9 ∠CbCbHb 124.3
Toluene C—C (ring) 1.399 C—CH3 1.524 ED
C—H (average) 1.11
the difference between the C—H(CH3) and
C—H(ring): about 0.01

1,1,1-Tribromoethane C—Br 1.93 C—H 1.095 (assumed) MW

CH3CBr3 C—C 1.51 (assumed) ∠CCBr 108
∠BrCBr 111 ∠CCH 109.0 (assumed)
Tribromomethane → Bromoform
Tri-tert-butyl methane Ca—Cb 1.611 C—H 1.111 ED
HCa[Cb(CcH3)3]3 Cb—Cc 1.548 ∠CaCbCc 113.0
Tricarbon dioxide C—O 1.163 C—C 1.289 ED
OCCCO linear (with a large-amplitude bending vibration)
Trichloroacetonitrile C—N 1.165 C—C 1.460 ED
CCl3CN C—Cl 1.763 ∠ClCCl 110.0
1,1,1-Trichloroethane C—H 1.090 C—C 1.541 MW
CH3CCl3 C—Cl 1.771 ∠HCH 110.0
∠CCH 108.9 ∠ClCCl 109.4
∠CCCl 109.6
Trichloro(methyl)germane Ge—Cl 2.132 Ge—C 1.89 ED, MW
CH3GeCl3 C—H 1.103 (assumed) ∠ClGeCl 106.4
∠GeCH 110.5 (assumed)
Trichloro(methyl)silane C—Si 1.876 Si—Cl 2.021 MW
CH3SiCl3 (C3v)
Trichloro(methyl)stannane Sn—Cl 2.304 Sn—C 2.10 ED
CH3SnCl3 C—H 1.100 ∠CSnCl 113.9
∠ClSnCl 104.7 ∠SnCH 108
Triethylenediamine → 1,4-Diazabicyclo
[2.2.2]octane
Trifluoroacetic acid C—F 1.325 ED
C—C 1.546
C—Oa 1.192

C—Ob 1.35 O—H 0.96 (assumed)

∠CCOa 126.8 ∠CCOb 111.1
∠CCF 109.5
1,1,1-Trifluoroethane C—C 1.494 C—F 1.340 ED
CH3CF3 C—H 1.081 ∠CCF 119.2
∠CCH 112
Trifluoromethane → Fluoroform

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 BOND LENGTHS AND ANGLES IN GAS-PHASE MOLECULES (continued)
Compound Structure Method

1,1,1-Trifluoro-2,2,2-trichloroethane C—C 1.54 C—F 1.33 MW

CF3CCl3 C—Cl 1.77 ∠CCF 110
∠CCCl 109.6 staggered conformation
Trimethylaluminium C—H 1.113 Al—C 1.957 ED
(CH3)3Al ∠AlCH 111.7 ∠CAlC 120
Trimethylamine C—N 1.458 C—H 1.100 ED
(CH3)3N ∠CNC 110.9 ∠HCH 110
Trimethylarsine C—As 1.979 ∠CAsC 98.8 ED
(CH3)3As ∠AsCH 111.4
Trimethylbismuth Bi—C 2.263 C—H 1.07 ED
(CH3)3Bi ∠CBiC 97.1
Trimethylborane C—B 1.578 C—H 1.114 ED
(CH3)3B ∠CBC 120.0 ∠BCH 112.5
Trimethyleneimine → Azetidine
Trimethylphosphine C—P 1.847 C—H 1.091 ED
(CH3)3P ∠CPC 98.6 ∠PCH 110.7
1,3,5-Trioxane O C—O 1.422 MW
H2 C CH2 ∠OCO 112.2
∠COC 110.3
O O
C
H2
Triphenylamine C—C 1.392 C—N 1.42 ED
(C6H5)3N ∠CNC 116 (C3)
torsional dihedral angle of the two phenyl rings 47° (defined to be 0
when the symmetry axis is contained in the phenyl planes)
Tropone O Ca—O 1.23 ED
Ca—Cb 1.45
Ca
Cb—Cc 1.36
HCb Cb H Cc—Cd 1.46
Cd—Cd 1.34
HCc CcH ∠CbCaCb 122
∠CaCbCc 133
Cd Cd
H H

∠CbCcCd 126 ∠CcCdCd 130

(C2v)
Vinylacetylene Ha Hc Cb—Cc 1.434 ED, MW
Ca Cb Ca—Cb 1.344
Cc—Cd 1.215
Hb Cc Ca—Ha 1.11
Cd Cd—Hd 1.09
∠CaCbCc 123.1
Hd
∠CbCcCd 178 ∠HaCaCb 119
∠HbCaCb 122 ∠HcCbCa 122
∠CcCdHd 182
Vinyl chloride Hc Cl C—C 1.342 ED, MW
C—Cl 1.730
C C
C—H 1.09
Hb Ha
∠CCCl 122.5 ∠CCHa 124
∠CCHb 120 ∠CCHc 121.1

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